3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide

C30H41N7O3 — CID 70893835

IUPAC3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2ccn(C(C)C)n2)CC1
InChIInChI=1S/C30H41N7O3/c1-22(2)37-17-11-24(33-37)25(21-27(38)31-13-18-35-14-5-8-28(35)39)34-15-6-16-36(20-19-34)30-26(40-3)10-9-23-7-4-12-32-29(23)30/h4,7,9-12,17,22,25H,5-6,8,13-16,18-21H2,1-3H3,(H,31,38)
InChIKeyWKGILYAFEBGBSW-UHFFFAOYSA-N
MW547.70 g/mol
LogP3.40
Rot. Bonds10

About 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide (PubChem CID 70893835) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide
PubChem CID70893835
Molecular FormulaC30H41N7O3
Molecular Weight547.70 g/mol
Exact Mass547.33
IUPAC Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2ccn(C(C)C)n2)CC1
InChIInChI=1S/C30H41N7O3/c1-22(2)37-17-11-24(33-37)25(21-27(38)31-13-18-35-14-5-8-28(35)39)34-15-6-16-36(20-19-34)30-26(40-3)10-9-23-7-4-12-32-29(23)30/h4,7,9-12,17,22,25H,5-6,8,13-16,18-21H2,1-3H3,(H,31,38)
InChIKeyWKGILYAFEBGBSW-UHFFFAOYSA-N
XLogP3.40
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide?
The IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide (CID 70893835) is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide.
What is the SMILES notation for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide?
The canonical SMILES for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2ccn(C(C)C)n2)CC1.
What is the InChIKey of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide?
The InChIKey is WKGILYAFEBGBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3/c1-22(2)37-17-11-24(33-37)25(21-27(38)31-13-18-35-14-5-8-28(35)39)34-15-6-16-36(20-19-34)30-26(40-3)10-9-23-7-4-12-32-29(23)30/h4,7,9-12,17,22,25H,5-6,8,13-16,18-21H2,1-3H3,(H,31,38).
What are the key properties of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide?
3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide has a molecular weight of 547.70 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(1-propan-2-ylpyrazol-3-yl)propanamide is sourced from PubChem (CID 70893835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).